Compound Detail
CHEMBL6062017
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Cc1ncc(OCC(=O)N[C@H]2CC[C@](F)(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)cn1
Basic Information
| ChEMBL ID | CHEMBL6062017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOFRSPQAWIAXCA-ZSQTZEJBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
3.85
ALogP
7
HBA
1
HBD
89.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 9.48 | 9.48 | 0.3 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 0.33 | nM | 9.48 | Binding Inhibition for Dopamine D3 Receptor: Buffer solution: 50 mM Tris-HCl (35... | - |
| D(2) dopamine receptor | Ki | = | 260.0 | nM | 6.58 | Binding Inhibition for Dopamine D2 Receptor: Buffer solution: 50 mM Tris-HCl (35... | - |
Data from ChEMBL 36 via Core Engine